N-benzyl-3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide

C19H22F2N4O — CID 111903437

IUPACN-benzyl-3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NCc1ccccc1)NCc1cc(F)ccc1F
InChIInChI=1S/C19H22F2N4O/c1-22-19(25-13-15-11-16(20)7-8-17(15)21)23-10-9-18(26)24-12-14-5-3-2-4-6-14/h2-8,11H,9-10,12-13H2,1H3,(H,24,26)(H2,22,23,25)
InChIKeyPBERKOWHKLQVLD-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.34
Rot. Bonds7

About N-benzyl-3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide

N-benzyl-3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide (PubChem CID 111903437) has the molecular formula C19H22F2N4O and a molecular weight of 360.41 g/mol. Its IUPAC name is N-benzyl-3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
PubChem CID111903437
Molecular FormulaC19H22F2N4O
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC NameN-benzyl-3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NCc1ccccc1)NCc1cc(F)ccc1F
InChIInChI=1S/C19H22F2N4O/c1-22-19(25-13-15-11-16(20)7-8-17(15)21)23-10-9-18(26)24-12-14-5-3-2-4-6-14/h2-8,11H,9-10,12-13H2,1H3,(H,24,26)(H2,22,23,25)
InChIKeyPBERKOWHKLQVLD-UHFFFAOYSA-N
XLogP2.34
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111780718
N-benzyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111228799
3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111902342
1-[(2,5-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111782897
N-benzyl-3-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111175520
N-benzyl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111225373
N-benzyl-3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111972457
N-benzyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
CID 109472981
N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111901474
N-benzyl-3-[(N-butyl-N'-methylcarbamimidoyl)amino]propanamide
CID 111152016
4-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111903408
1-benzyl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111546324

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide?
The IUPAC name of N-benzyl-3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide (CID 111903437) is N-benzyl-3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for N-benzyl-3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide?
The canonical SMILES for N-benzyl-3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide is C/N=C(\NCCC(=O)NCc1ccccc1)NCc1cc(F)ccc1F.
What is the InChIKey of N-benzyl-3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide?
The InChIKey is PBERKOWHKLQVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O/c1-22-19(25-13-15-11-16(20)7-8-17(15)21)23-10-9-18(26)24-12-14-5-3-2-4-6-14/h2-8,11H,9-10,12-13H2,1H3,(H,24,26)(H2,22,23,25).
What are the key properties of N-benzyl-3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide?
N-benzyl-3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide has a molecular weight of 360.41 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 111903437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).